Results 191 to 200 of about 75,103 (257)

Molecular Determinants of Per- and Polyfluoroalkyl Substances Binding to Estrogen Receptors. [PDF]

Toxics
Mada S, Jordan S, Mathew J, Loveranes C, Moran J, Ganesh H, Dakshanamurthy S.   +6 more
europepmc   +1 more source

Target fishing: from "needle in haystack" to "precise guidance"--new technology, new strategy and new opportunity. [PDF]

Front Pharmacol
Chen J, Guo Y, Shao J, Guo M, Zhu X.
europepmc   +1 more source

Simulation of the Impact of Pesticides on Pollinators Under Different Conditions Using Correlation Weighting of Quasi-SMILES Components Together with the Index of Ideality of Correlation (IIC). [PDF]

J Xenobiot
Toropova AP, Toropov AA, Mescieri S, Roncaglioni A, Benfenati E.   +4 more
europepmc   +1 more source

QSAR-based physiologically based pharmacokinetic (PBPK) modeling for 34 fentanyl analogs: model validation, human pharmacokinetic prediction and abuse risk insights. [PDF]

Front Pharmacol
Zhang S, Xu Y, Zeng X, Ran J, Chen Y, Kuai L, Li K, Xu P, Yan F, Wang D.   +9 more
europepmc   +1 more source

AI-Integrated QSAR Modeling for Enhanced Drug Discovery: From Classical Approaches to Deep Learning and Structural Insight. [PDF]

Int J Mol Sci
Koirala M, Yan L, Mohamed Z, DiPaola M.
europepmc   +1 more source

Design and combinatorial library generation of 1H 1,4 benzodiazepine 2,5 diones as photosystem-II inhibitors: A public QSAR approach

, 2017
Purusottam Banjare, Jagadish Singh, Partha Pratim Roy   +2 more
openalex   +1 more source

Machine Learning-Enhanced Quantitative Structure-Activity Relationship Modeling for DNA Polymerase Inhibitor Discovery: Algorithm Development and Validation. [PDF]

JMIR AI
Kakraba S, Ayyadevara S, Yadem Clement A, Abraham KE, Compadre CM, Shmookler Reis RJ.   +5 more
europepmc   +1 more source

Structural Basis for D3/D4-Selective Antagonism of Piperazinylalkyl Pyrazole/Isoxazole Analogs. [PDF]

Molecules
Choi KE, Jang SH, Park WK, No KT, Koh HY, Pae AN, Cho NC.   +6 more
europepmc   +1 more source

Comprehensive Structure-Activity Relationship Analysis of Benzamide Derivatives as Histone Deacetylase 1 (HDAC1) Inhibitors. [PDF]

Int J Mol Sci
Soto-Delgado J, Rodríguez-Núñez YA, Guerra C, Prent-Peñaloza L, Bacho M.   +4 more
europepmc   +1 more source